N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid

C16H20ClF3N2O5 — CID 129032574

IUPACN-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESCNCCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN2O3.C2HF3O2/c1-16-6-4-3-5-14(19)17-12-8-13(20-2)10(9-18)7-11(12)15;3-2(4,5)1(6)7/h7-9,16H,3-6H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyZHUKEOKAXOKGPL-UHFFFAOYSA-N
MW412.79 g/mol
LogP3.12
Rot. Bonds8

About N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid

N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 129032574) has the molecular formula C16H20ClF3N2O5 and a molecular weight of 412.79 g/mol. Its IUPAC name is N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID129032574
Molecular FormulaC16H20ClF3N2O5
Molecular Weight412.79 g/mol
Exact Mass412.10
IUPAC NameN-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESCNCCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN2O3.C2HF3O2/c1-16-6-4-3-5-14(19)17-12-8-13(20-2)10(9-18)7-11(12)15;3-2(4,5)1(6)7/h7-9,16H,3-6H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyZHUKEOKAXOKGPL-UHFFFAOYSA-N
XLogP3.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.79
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-formyl-5-methoxyphenyl)propanamide
CID 87134854
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
4-(methylamino)-N-(2,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 119808116
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
CID 129054897
[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
CID 154036763
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
CID 130196623
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
2-[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 1484176
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
N-(2-chloro-5-methylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119705332
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid (CID 129032574) is N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid is CNCCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZHUKEOKAXOKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3.C2HF3O2/c1-16-6-4-3-5-14(19)17-12-8-13(20-2)10(9-18)7-11(12)15;3-2(4,5)1(6)7/h7-9,16H,3-6H2,1-2H3,(H,17,19);(H,6,7).
What are the key properties of N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid?
N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 412.79 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129032574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).